hexacyclo[10.10.2.0^{2,7}.0^{9,23}.0^{13,18}.0^{20,24}]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaene-8,19-dione

• ChemBase ID: 111940
• Molecular Formular: C24H12O2
• Molecular Mass: 332.35088
• Monoisotopic Mass: 332.08372962
• SMILES: O=C1c2ccccc2c2ccc3C(=O)c4ccccc4c4ccc1c2c34
• Canonical SMILES: O=C1c2ccccc2c2c3c1ccc1c3c(cc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H
• InChIKey: ZTWQZJLUUZHJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacyclo[10.10.2.0^{2,7}.0^{9,23}.0^{13,18}.0^{20,24}]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaene-8,19-dione
• IUPAC Traditional name: vat yellow 4
• Synonyms: 3,4,8,9-DIBENZPYRENE QUINONE

Database IDs

• CAS Number: 128-66-5
• PubChem SID: 162097351
• PubChem CID: 31412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2293878
• LogD (pH = 7.4): 5.2293878
• Log P: 5.2293878
• Molar Refractivity: 101.8156 cm^3
• Polarizability: 42.71464 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05221847

MP Biomedicals Rare Chemical collection